ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate

C15H17NO3 — CID 44825763

IUPACethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C15H17NO3/c1-2-19-15(18)13-11-16(9-8-14(13)17)10-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyXRKPCKVYJZQCFW-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.91
Rot. Bonds4

About ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate

ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate (PubChem CID 44825763) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate
PubChem CID44825763
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=CN(Cc2ccccc2)CCC1=O
InChIInChI=1S/C15H17NO3/c1-2-19-15(18)13-11-16(9-8-14(13)17)10-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3
InChIKeyXRKPCKVYJZQCFW-UHFFFAOYSA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate (CID 44825763) is ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate is CCOC(=O)C1=CN(Cc2ccccc2)CCC1=O.
What is the InChIKey of ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate?
The InChIKey is XRKPCKVYJZQCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-19-15(18)13-11-16(9-8-14(13)17)10-12-6-4-3-5-7-12/h3-7,11H,2,8-10H2,1H3.
What are the key properties of ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate?
ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 44825763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).